N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine

C11H14BrF2NO2 — CID 43220291

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C11H14BrF2NO2/c1-16-5-4-15-7-8-6-9(12)2-3-10(8)17-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyLCHHWLXCMPGCCQ-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.79
Rot. Bonds7

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 43220291) has the molecular formula C11H14BrF2NO2 and a molecular weight of 310.14 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID43220291
Molecular FormulaC11H14BrF2NO2
Molecular Weight310.14 g/mol
Exact Mass309.02
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C11H14BrF2NO2/c1-16-5-4-15-7-8-6-9(12)2-3-10(8)17-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyLCHHWLXCMPGCCQ-UHFFFAOYSA-N
XLogP2.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844304
N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 63057016
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63062845
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952831
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715327
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine (CID 43220291) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is LCHHWLXCMPGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO2/c1-16-5-4-15-7-8-6-9(12)2-3-10(8)17-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 310.14 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 43220291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).